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The Journal of Physical Chemistry. B
|
July 11, 2025
Using Deep Graph Neural Networks Improves Physics-Based Hydration Free Energy Predictions Even for Molecules Outside of the Training Set Distribution
Luke H Elder, Alexey V Onufriev
Journal of Chemical Theory and Computation
|
December 27, 2023
Improving the Accuracy of Physics-Based Hydration-Free Energy Predictions by Machine Learning the Remaining Error Relative to the Experiment
Lewis Bass, Luke H Elder, Dan E Folescu, et al.
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of 1
Search research articles
Search
Showing results (1-10 of 2) with videos related to
Sort By:
Page
of 1
The Journal of Physical Chemistry. B
|
July 11, 2025
Using Deep Graph Neural Networks Improves Physics-Based Hydration Free Energy Predictions Even for Molecules Outside of the Training Set Distribution
Luke H Elder, Alexey V Onufriev
Journal of Chemical Theory and Computation
|
December 27, 2023
Improving the Accuracy of Physics-Based Hydration-Free Energy Predictions by Machine Learning the Remaining Error Relative to the Experiment
Lewis Bass, Luke H Elder, Dan E Folescu, et al.
Page
of 1